Information card for entry 7022259

Structure parameters

• Formula: C30 H32 N2
• Calculated formula: C30 H32 N2
• SMILES: c1(cc(cc(c2ccccc2)n1)C(C)(C)C)c1cc(cc(c2ccccc2)n1)C(C)(C)C
• Title of publication: Tuning the photophysical properties of cationic iridium(III) complexes containing cyclometallated 1-(2,4-difluorophenyl)-1H-pyrazole through functionalized 2,2'-bipyridine ligands: blue but not blue enough.
• Authors of publication: Baranoff, Etienne; Bolink, Henk J.; Constable, Edwin C.; Delgado, Manuel; Häussinger, Daniel; Housecroft, Catherine E.; Nazeeruddin, Mohammad K.; Neuburger, Markus; Ortí, Enrique; Schneider, Gabriel E.; Tordera, Daniel; Walliser, Roché M; Zampese, Jennifer A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 4
• Pages of publication: 1073 - 1087
• a: 19.8624 ± 0.0012 Å
• b: 6.1354 ± 0.0003 Å
• c: 19.9421 ± 0.0013 Å
• α: 90°
• β: 106.045 ± 0.005°
• γ: 90°
• Cell volume: 2335.6 ± 0.2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for all reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.0537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0471
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No